ID: ALA2273108
Max Phase: Preclinical
Molecular Formula: C21H35NO
Molecular Weight: 317.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCC(=O)NCc1cc(C)ccc1C
Standard InChI: InChI=1S/C21H35NO/c1-4-5-6-7-8-9-10-11-12-13-21(23)22-17-20-16-18(2)14-15-19(20)3/h14-16H,4-13,17H2,1-3H3,(H,22,23)
Standard InChI Key: VIAXWTPIIQIPKW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 317.52 | Molecular Weight (Monoisotopic): 317.2719 | AlogP: 5.84 | #Rotatable Bonds: 12 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.65 | CX LogD: 6.65 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -0.71 |
| 1. Satoh T, Miyoshi H, Sakamoto K, Iwamura H.. (1996) Comparison of the inhibitory action of synthetic capsaicin analogues with various NADH-ubiquinone oxidoreductases., 1273 (1): [PMID:8573592] [10.1016/0005-2728(95)00131-x] |
Source(1):
